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At least 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Case History : Using time-lapse vertical seismic profiling data to constrain velocity-saturation relations: the Frio brine pilot CO 2 injection: Time-lapse VSP to constrain VSRs

CO 2 sequestration projects benefit from quantitative assessment of saturation distribution and plume extent for field development and leakage prevention. In this work, we carry out quantitative analysis of time-lapse seismic by using rock physics and seismic modelling tools. We investigate the suitability of Gassmann's equation for a CO 2 sequestration project with 1600 tons of CO 2 injected into high-porosity, brine-saturated sandstone. We analyze the observed time delays and amplitude changes in a time-lapse vertical seismic profile dataset. Both reflected and transmitted waves are analyzed qualitatively and quantitatively. To interpret the changes obtained from the vertical seismic profile, we perform a 2.5D elastic, finite-difference modelling study. The results show a P-wave velocity reduction of 750 m/s in the proximity of the injection well evident by the first arrivals (travel-time delays and amplitude change) and reflected wave amplitude changes. These results do not match with our rock physics model using Gassmann's equation predictions even when taking uncertainty in CO 2 saturation and grain properties into account. We find that time-lapse vertical seismic profile data integrated with other information (e.g., core and well log) can be used to constrain the velocity–saturation relation and verify the applicability of theoretical models such as Gassmann's equation with considerable certainty. The study shows that possible nonelastic factors are in play after CO 2 injection (e.g., CO 2 –brine–rock interaction and pressure effect) as Gassmann's equation underestimated the velocity reduction in comparison with field data for all three sets of time-lapse vertical seismic profile attributes. Here, our work shows the importance of data integration to validate the applicability of theoretical models such as Gassmann's equation for quantitative analysis of time-lapse seismic data.

58 GEOSCIENCES↗
NASA NTRS2002

Decadal Changes in Global Ocean Annual Primary Production

The Sea-viewing Wide Field-of-View Sensor (SeaWiFS) has produced the first multi-year time series of global ocean chlorophyll observations since the demise of the Coastal Zone Color Scanner (CZCS) in 1986. Global observations from 1997-present from SeaWiFS combined with observations from 1979-1986 from the CZCS should in principle provide an opportunity to observe decadal changes in global ocean annual primary production, since chlorophyll is the primary driver for estimates of primary production. However, incompatibilities between algorithms have so far precluded quantitative analysis. We have developed and applied compatible processing methods for the CZCS, using modern advances in atmospheric correction and consistent bio-optical algorithms to advance the CZCS archive to comparable quality with SeaWiFS. We applied blending methodologies, where in situ data observations are incorporated into the CZCS and SeaWiFS data records, to provide improvement of the residuals. These re-analyzed, blended data records provide maximum compatibility and permit, for the first time, a quantitative analysis of the changes in global ocean primary production in the early-to-mid 1980's and the present, using synoptic satellite observations. An intercomparison of the global and regional primary production from these blended satellite observations is important to understand global climate change and the effects on ocean biota. Photosynthesis by chlorophyll-containing phytoplankton is responsible for biotic uptake of carbon in the oceans and potentially ultimately from the atmosphere. Global ocean annual primary decreased from the CZCS record to SeaWiFS, by nearly 6% from the early 1980s to the present. Annual primary production in the high latitudes was responsible for most of the decadal change. Conversely, primary production in the low latitudes generally increased, with the exception of the tropical Pacific. The differences and similarities of the two data records provide evidence of how the Earth's climate may be changing and how ocean biota respond. Furthermore, the results have implications for the ocean carbon cycle.

Gregg, Watson↗
DOE OSTI2017

Construction of Viable Soil Defined Media Using Quantitative Metabolomics Analysis of Soil Metabolites

Exometabolomics enables analysis of metabolite utilization of low molecular weight organic substances by soil bacteria. Thus, environmentally-based defined media are needed to examine ecologically relevant patterns of substrate utilization. Here, we describe an approach for the construction of defined media using untargeted characterization of water soluble soil microbial metabolites from a saprolite soil collected from the Oak Ridge Field Research Center (ORFRC). To broadly characterize metabolites, both liquid chromatography mass spectrometry (LC/MS) and gas chromatography mass spectrometry (GC/MS) were used. With this approach, 96 metabolites were identified, including amino acids, amino acid derivatives, sugars, sugar alcohols, mono- and di-carboxylic acids, nucleobases, and nucleosides. From this pool of metabolites, 25 were quantified. Molecular weight cut-off filtration determined the fraction of carbon accounted for by the quantified metabolites and revealed that these soil metabolites have an uneven quantitative distribution (e.g., trehalose accounted for 9.9% of the < 1 kDa fraction). This quantitative information was used to formulate two soil defined media (SDM), one containing 23 metabolites (SDM1) and one containing 46 (SDM2). To evaluate the viability of the SDM, we examined the growth of 30 phylogenetically diverse soil bacterial isolates from the ORFRC field site. The simpler SDM1 supported the growth of 13 isolates while the more complex SDM2 supported 15 isolates. To investigate SDM1 substrate preferences, one isolate, Pseudomonas corrugata strain FW300-N2E2 was selected for a time-series exometabolomics analysis. Interestingly, it was found that this organism preferred lower-abundance substrates such as guanine, glycine, proline and arginine and glucose and did not utilize the more abundant substrates maltose, mannitol, trehalose and uridine. These results demonstrate the viability and utility of using exometabolomics to construct a tractable environmentally relevant media. We anticipate that this approach can be expanded to other environments to enhance isolation and characterization of diverse microbial communities.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2004

A Quantitative NMR Analysis of Phosphorus in Carbonaceous and Ordinary Chondrites

Phosphorus is important in a number of biochemical molecules, from DNA to ATP. Early life may have depended on meteorites as a primary source of phosphorus as simple dissolution of crustal apatite may not produce the necessary concentration of phosphate. Phosphorus is found in several mineral phases in meteorites. Apatite and other Ca- and Mg phosphate minerals tend to be the dominant phosphorus reservoir in stony meteorites, whereas in more iron-rich or reduced meteorites, the phosphide minerals schreibersite, (Fe, Ni)3P, and perryite, (Ni, Fe)5(Si, P)2 are dominant. However, in CM chondrites that have experienced significant aqueous alteration, phosphorus has been detected in more exotic molecules. A series of phosphonic acids including methyl-, ethyl-, propyl- and butyl- phosphonic acids were observed by GC-MS in Murchison. Phosphorian sulfides are in Murchison and Murray. NMR spectrometry is capable of detecting multiple substances with one experiment, is non-destructive, and potentially quantitative, as discussed below. Despite these advantages, NMR spectrometry is infrequently applied to meteoritic studies due in large part to a lack of applicability to many compounds and the relatively high limit of detection requirements. Carbon-13 solid-state NMR has been applied to macromolecular carbon in Murchison. P-31 NMR has many advantages over aqueous carbon-13 NMR spectrometry. P-31 is the only isotope of phosphorus, and P-31 gives a signal approximately twice as strong as C-13. These two factors together with the relative abundances of carbon and phosphorus imply that phosphorus should give a signal approximately 20 as strong as carbon in a given sample. A discussion on the preparation of the quantitative standard and NMR studies are presented

Pasek, M. A.↗
DOE OSTI2025

Desmearing two-dimensional small-angle neutron scattering data by central moment expansions

Resolution smearing is a critical challenge in the quantitative analysis of two-dimensional small-angle neutron scattering (SANS) data, particularly in studies of soft-matter flow and deformation using SANS. Here, we present a central moment expansion technique to address smearing in anisotropic scattering spectra, offering a model-free desmearing methodology. By accounting for directional variations in resolution smearing and enhancing computational efficiency, this approach reconstructs desmeared intensity distributions from smeared experimental data. Computational benchmarks using interacting hard-sphere fluids and Gaussian chain models validate the accuracy of the method, while simulated noise analyses confirm its robustness under experimental conditions. Experimental validation using rheological SANS data from shear-induced micellar structures demonstrates the practicality and effectiveness of the proposed algorithm. The desmearing technique provides a powerful tool for advancing the quantitative analysis of anisotropic scattering patterns, enabling precise insights into the interplay between material microstructure and macroscopic flow behavior.

anisotropic scattering spectra↗
DOE OSTI2017

Novel volumetric method for highly repeatable injection in microchip electrophoresis

A novel injector for microchip electrophoresis (MCE) has been designed and evaluated that achieves very high repeatability of injection volume suitable for quantitative analysis. It eliminates the injection biases in electrokinetic injection and the dependence on pressure and sample properties in hydrodynamic injection. The microfluidic injector, made of poly(dimethylsiloxane) (PDMS), operates similarly to an HPLC injection valve. It contains a channel segment (chamber) with a well-defined volume that serves as an “injection loop”. Using on-chip microvalves, the chamber can be connected to the sample source during the “loading” step, and to the CE separation channel during the “injection” step. Once the valves are opened in the second state, electrophoretic potential is applied to separate the sample. For evaluation and demonstration purposes, the microinjector was connected to a 75 μm ID capillary and UV absorbance detector. For single compounds, a relative standard deviation (RSD) of peak area as low as 1.04% (n = 11) was obtained, and for compound mixtures, RSD as low as 0.40% (n = 4) was observed. Using the same microchip, the performance of this new injection technique was compared to hydrodynamic injection and found to have improved repeatability and less dependence on sample viscosity. Furthermore, a non-radioactive version of the positron-emission tomography (PET) imaging probe, FLT, was successfully separated from its known 3 structurally-similar byproducts with baseline resolution, demonstrating the potential for rapid, quantitative analysis of impurities to ensure the safety of batches of short-lived radiotracers. Both the separation efficiency and injection repeatability were found to be substantially higher when using the novel volumetric injection approach compared to electrokinetic injection (performed in the same chip). This novel microinjector provides a straightforward way to improve the performance of hydrodynamic injection and enables extremely repeatable sample volume injection in MCE. It could be used in any MCE application where volume repeatability is needed, including the quantitation of impurities in pharmaceutical or radiopharmaceutical samples.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

Accurate quantification of lattice temperature dynamics from ultrafast electron diffraction of single-crystal films using dynamical scattering simulations

In ultrafast electron diffraction (UED) experiments, accurate retrieval of time-resolved structural parameters, such as atomic coordinates and thermal displacement parameters, requires an accurate scattering model. Unfortunately, kinematical models are often inaccurate even for relativistic electron probes, especially for dense, oriented single crystals where strong channeling and multiple scattering effects are present. This article introduces and demonstrates dynamical scattering models tailored for quantitative analysis of UED experiments performed on single-crystal films. As a case study, we examine ultrafast laser heating of single-crystal gold films. Comparison of kinematical and dynamical models reveals the strong effects of dynamical scattering within nm-scale films and their dependence on sample topography and probe kinetic energy. Applying to UED experiments on an 11 nm thick film using 750 keV electron probe pulses, the dynamical models provide a tenfold improvement over a comparable kinematical model in matching the measured UED patterns. Also, the retrieved lattice temperature rise is in very good agreement with predictions based on previously measured optical constants of gold, whereas fitting the Debye–Waller factor retrieves values that are more than three times lower. Altogether, these results show the importance of a dynamical scattering theory for quantitative analysis of UED and demonstrate models that can be practically applied to single-crystal materials and heterostructures.

36 MATERIALS SCIENCE↗
NASA NTRS1993

Simulation of UV atomic radiation for application in exhaust plume spectrometry

Quantitative analysis of exhaust plume spectral data has long been a goal of developers of advanced engine health monitoring systems which incorporate optical measurements of rocket exhaust constituents. Discussed herein is the status of present efforts to model and predict atomic radiation spectra and infer free-atom densities from emission/absorption measurements as part of the Optical Plume Anomaly Detection (OPAD) program at Marshall Space Flight Center (MSFC). A brief examination of the mathematical formalism is provided in the context of predicting radiation from the Mach disk region of the SSME exhaust flow at nominal conditions during ground level testing at MSFC. Computational results are provided for Chromium and Copper at selected transitions which indicate a strong dependence upon broadening parameter values determining the absorption-emission line shape. Representative plots of recent spectral data from the Stennis Space Center (SSC) Diagnostic Test Facility (DTF) rocket engine are presented and compared to numerical results from the present self-absorbing model; a comprehensive quantitative analysis will be reported at a later date.

Wallace, T. L.↗
NASA NTRS2000

Quantitative image analysis of laminin immunoreactivity in skin basement membrane irradiated with 1 GeV/nucleon iron particles

We previously reported that laminin immunoreactivity in mouse mammary epithelium is altered shortly after whole-body irradiation with 0.8 Gy from 600 MeV/nucleon iron ions but is unaffected after exposure to sparsely ionizing radiation. This observation led us to propose that the effect could be due to protein damage from the high ionization density of the ion tracks. If so, we predicted that it would be evident soon after radiation exposure in basement membranes of other tissues and would depend on ion fluence. To test this hypothesis, we used immunofluorescence, confocal laser scanning microscopy, and image segmentation techniques to quantify changes in the basement membrane of mouse skin epidermis. At 1 h after exposure to 1 GeV/nucleon iron ions with doses from 0.03 to 1.6 Gy, neither the visual appearance nor the mean pixel intensity of laminin in the basement membrane of mouse dorsal skin epidermis was altered compared to sham-irradiated tissue. This result does not support the hypothesis that particle traversal directly affects laminin protein integrity. However, the mean pixel intensity of laminin immunoreactivity was significantly decreased in epidermal basement membrane at 48 and 96 h after exposure to 0.8 Gy 1 GeV/nucleon iron ions. We confirmed this effect with two additional antibodies raised against affinity-purified laminin 1 and the E3 fragment of the long-arm of laminin 1. In contrast, collagen type IV, another component of the basement membrane, was unaffected. Our studies demonstrate quantitatively that densely ionizing radiation elicits changes in skin microenvironments distinct from those induced by sparsely ionizing radiation. Such effects may might contribute to the carcinogenic potential of densely ionizing radiation by altering cellular signaling cascades mediated by cell-extracellular matrix interactions.

Non-NASA Center↗
DOE OSTI2017

Diving into Petascale Production File Systems through Large Scale Profiling and Analysis

As leadership computing facilities grow their storage capacity into the multi- petabyte range, the number of files and directories leap into the scale of billions. A complete profiling of such a parallel file system in a production environment presents a unique challenge. On one hand, the time, resources, and negative performance impact on production users can make regular profiling difficult. On the other hand, the result of such profiling can yield much needed understanding of the file system's general characteristics, as well as provide insight to how users write and access their data on a grand scale. This paper presents a lightweight and scalable profiling solution that can efficiently walk, analyze, and profile multi-petabyte parallel file systems. This tool has been deployed and is in regular use on very large-scale production parallel file systems at both Oak Ridge National Lab's Oak Ridge Leadership Facility (OLCF) and Lawrence Livermore National Lab's Livermore Computing (LC) facilities. We present the results of our initial analysis on the data collected from these two large-scale production systems, organized into three use cases: (1) file system snapshot and composition, (2) striping pattern analysis for Lustre, and (3) simulated storage capacity utilization in preparation for future file systems. Our analysis shows that on the OLCF file system, over 96% of user files exhibit the default stripe width, potentially limiting performance on large files by underutilizing storage servers and disks. Our simulated block analysis quantitatively shows the space overhead when doing a forklift system migration. It also reveals that due to the difference in system compositions (OLCF vs. LC), we can achieve better performance and space trade-offs by employing different native file system block sizes.

Wang, Feiyi↗
DOE OSTI2016

Breaking through the false coincidence barrier in electron–ion coincidence experiments

Photoelectron Photoion Coincidence (PEPICO) spectroscopy holds the promise of a universal, isomer-selective, and sensitive analytical technique for time-resolved quantitative analysis of bimolecular chemical reactions. Unfortunately, its low dynamic range of ~10 3 has largely precluded its use for this purpose, where a dynamic range of at least 10 5 is generally required. This limitation is due to the false coincidence background common to all coincidence experiments, especially at high count rates. Electron/ion pairs emanating from separate ionization events but arriving within the ion time of flight (TOF) range of interest constitute the false coincidence background. Although this background has uniform intensity at every m/z value, the Poisson scatter in the false coincidence background obscures small signals. In this paper, temporal ion deflection coupled with a position-sensitive ion detector enables suppression of the false coincidence background, increasing the dynamic range in the PEPICO TOF mass spectrum by 2–3 orders of magnitude. The ions experience a time-dependent electric deflection field at a well-defined fraction of their time of flight. This deflection defines an m/z- and ionization-time dependent ion impact position for true coincidences, whereas false coincidences appear randomly outside this region and can be efficiently suppressed. When cold argon clusters are ionized, false coincidence suppression allows us to observe species up to Ar 9 + , whereas Ar 4 + is the largest observable cluster under traditional operation. As a result, this advance provides mass-selected photoelectron spectra for fast, high sensitivity quantitative analysis of reacting systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Quantitative Phase Analysis of Plasma-Treated High-Silica Materials

The paper presents the X-ray diffraction (XRD) analysis of the crystal structure of SiO{sub 2} in two modifications, namely quartzite and quartz sand before and after plasma treatment. Plasma treatment enables the raw material to melt and evaporate after which the material quenches and condenses to form nanoparticles. The Rietveld refinement method is used to identify the lattice parameters of SiO{sub 2} phases. It is found that after plasma treatment SiO{sub 2} oxides are in the amorphous state, which are modeled within the microcanonical ensemble. Experiments show that amorphous phases are stable, and model X-ray reflection intensities approximate the experimental XRD patterns with fine precision. Within the modeling, full information is obtained for SiO{sub 2} crystalline and amorphous phases, which includes atom arrangement, structural parameters, atomic population of silicon and oxygen atoms in lattice sites.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Quantitative Proteomic Analysis of Optimal Cutting Temperature (OCT) Embedded Core-Needle Biopsy of Lung Cancer

With recent advances in understanding the genomic underpinnings and oncogenic drivers of pathogenesis in different subtypes, it is increasingly clear that proper pretreatment diagnostics are essential for the choice of appropriate treatment options for non-small cell lung cancer (NSCLC). Tumor tissue preservation in optimal cutting temperature (OCT) compound is commonly used in the surgical suite. However, proteins recovered from OCT-embedded specimens pose a challenge for LC-MS/MS experiments, due to the large amounts of polymers present in OCT. Here we present a simple workflow for whole proteome analysis of OCT-embedded NSCLC tissue samples, which involves a simple trichloroacetic acid precipitation step. Comparisons of protein recovery between frozen versus OCT-embedded tissue showed excellent consistency with more than 9200 proteins identified. Using an isobaric labeling strategy, we quantified more than 5400 proteins in tumor versus normal OCT-embedded core needle biopsy samples. Gene ontology analysis indicated that a number of proliferative as well as squamous cell carcinoma (SqCC) marker proteins were overexpressed in the tumor, consistent with the patient’s pathology based diagnosis of “poorly differentiated SqCC”. Among the most downregulated proteins in the tumor sample, we noted a number of proteins with potential immunomodulatory functions. Finally, interrogation of the aberrantly expressed proteins using a candidate approach and cross-referencing with publicly available databases led to the identification of potential druggable targets in DNA replication and DNA damage repair pathways. We conclude that our approach allows LC-MS/MS proteomic analyses on OCT-embedded lung cancer specimens, opening the way to bring powerful proteomics into the clinic. .

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2018

Quantitative proteome analysis identifies MAP2K6 as potential regulator of LIFR-induced radioresistance in nasopharyngeal carcinoma cells

Using Tandem Mass Tags (TMT) labeling and LC-MS/MS analysis of peptides from two cell lines (CNE2 and its radioresistant subclone CNE2-IR), we identified 754 proteins differentially expressed in CNE2-IR compared to CNE2. MAP2K6 was identified as a candidate radioresistance-related protein kinase. In vitro functional analysis revealed that over-expression of MAP2K6 significantly enhanced cell survival and colony formation following irradiation in NPC cells. Further, knockdown of MAP2K6 in radioresistant NPC cells led to decreased colony formation and increased apoptotic cells following irradiation. However, the effect of MAP2K6 in regulating the radioresistance in NPC cells did not seem to depend on p38/MAPK activity. Importantly, MAP2K6 might be required for leukemia inhibitory factor receptor (LIFR)-regulated radioresistance, as the expression levels of MAP2K6 affected LIFR/p70S6K signaling activation in NPC cells. Further, MAP2K6 kinase activity is required to activate LIFR/p70S6K signaling and to confer pro-survival effect on NPC cells. In conclusion, MAP2K6 might be an important regulator of LIFR-induced radioresistance in NPC.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

Quantitative multiplexed analysis of gene and protein expression patterns in Yarrowia lipolytica

In this report, we present coordinated observations of protein and mRNA transcript counts at the single-cell level in the oleaginous yeast model Yarrowia lipolytica. The transcription factor Xbp1p regulates entry into a quiescent state, representing a shift of resources to sequestration of nutrients rather than cell division. We observed the responses of wild-type and Δxbp1 cells to protein (by fluorescence) and transcript quantification and localization at both single-cell and population-averaged levels. Data were collected via single-molecule fluorescence in situ hybridization (smFISH) and qPCR under nitrogen depletion, a condition that drives lipid accumulation. These techniques reveal a complex and heterogeneous population of Xbp1p dynamics and downstream regulation. Our findings highlight the need for single-cell resolution analyses to describe cellular dynamics and regulatory processes.

Yarrowia lipolytica↗